338 Database entries


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OS: Linux, Windows

License: Freeware. GPL

GaussSum parses the output files of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS calculations to extract useful information.

display all lines containing a certain phrase
follow the progress of the SCF convergence
follow the progress of a geometry optimisation
extract molecular orbital information, including contributions of groups of atoms to the molecular orbitals
plot the density of states spectrum (and the partial density of states, in the case of groups of atoms)
plot the crystal orbital overlap population (COOP) spectrum, which gives information on the bonding/anti-bonding nature of an overlap between atoms/groups
extract information on the UV-Vis transitions, including the change in the charge density of groups of atoms
plot the UV-Vis spectrum and the circular dichroism spectrum
extract information on IR and Raman vibrations
plot the IR and Raman spectra, which may be scaled using general or individual scaling factors
Handle compressed log files (.zip, .gz, .bz2) as easily as regular log files.